(4'-(Trifluoromethyl)-[1,1'-biphenyl]-4-yl)methanol

Introduction

CAS No. :	457889-46-2	MDL No. :	MFCD01862515
Formula :	C14H11F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCVFDTRUBSFXSA-UHFFFAOYSA-N
M.W :	252.23	Pubchem ID :	22015014
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.01
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	4.87
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	3.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0293 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0552 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000585 mg/ml ; 0.00000232 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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